9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

C15H8F2N2O2S — CID 75489160

IUPAC9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1CC(c2ccc(F)c(F)c2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C15H8F2N2O2S/c16-9-2-1-7(5-10(9)17)8-6-13(20)21-12-4-3-11-15(14(8)12)19-22-18-11/h1-5,8H,6H2
InChIKeyJRZQCVMILCGVSX-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.41
Rot. Bonds1

About 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one

9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (PubChem CID 75489160) has the molecular formula C15H8F2N2O2S and a molecular weight of 318.30 g/mol. Its IUPAC name is 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.

Molecular Properties

Compound Name9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
PubChem CID75489160
Molecular FormulaC15H8F2N2O2S
Molecular Weight318.30 g/mol
Exact Mass318.03
IUPAC Name9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one
SMILESO=C1CC(c2ccc(F)c(F)c2)c2c(ccc3nsnc23)O1
InChIInChI=1S/C15H8F2N2O2S/c16-9-2-1-7(5-10(9)17)8-6-13(20)21-12-4-3-11-15(14(8)12)19-22-18-11/h1-5,8H,6H2
InChIKeyJRZQCVMILCGVSX-UHFFFAOYSA-N
XLogP3.41
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The IUPAC name of 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one (CID 75489160) is 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one.
What is the SMILES notation for 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The canonical SMILES for 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is O=C1CC(c2ccc(F)c(F)c2)c2c(ccc3nsnc23)O1.
What is the InChIKey of 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
The InChIKey is JRZQCVMILCGVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2O2S/c16-9-2-1-7(5-10(9)17)8-6-13(20)21-12-4-3-11-15(14(8)12)19-22-18-11/h1-5,8H,6H2.
What are the key properties of 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one?
9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one has a molecular weight of 318.30 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-difluorophenyl)-8,9-dihydropyrano[2,3-g][2,1,3]benzothiadiazol-7-one is sourced from PubChem (CID 75489160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).